NPASS drugs

Drug Information

Drug ID:	NPD5737
Drug Name:	Desoxycorticosterone Acetate
Molecular Formula:	C23H32O4
Canonical SMILES:	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	"InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1"
Standard InCHIKey:	VPGRYOFKCNULNK-ACXQXYJUSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5737

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	80427
0.1-0.2	117026
0.2-0.3	13288
0.3-0.4	748
0.4-0.5	133
0.5-0.6	72
0.6-0.7	37
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.76	NPC218423
Intermediate Similarity	0.76	NPC599817
Intermediate Similarity	0.76	NPC133072
Intermediate Similarity	0.76	NPC321874
Intermediate Similarity	0.76	NPC509815
Intermediate Similarity	0.76	NPC532471
Intermediate Similarity	0.76	NPC601662
Remote Similarity	0.6909	NPC122242
Remote Similarity	0.6909	NPC237712
Remote Similarity	0.6909	NPC605366
Remote Similarity	0.6731	NPC551622
Remote Similarity	0.6604	NPC527452
Remote Similarity	0.6481	NPC319002
Remote Similarity	0.6481	NPC67806
Remote Similarity	0.6481	NPC491765
Remote Similarity	0.6364	NPC12588
Remote Similarity	0.6364	NPC518609
Remote Similarity	0.6364	NPC560698
Remote Similarity	0.6316	NPC496900
Remote Similarity	0.6316	NPC571406
Remote Similarity	0.625	NPC214043
Remote Similarity	0.625	NPC85774
Remote Similarity	0.625	NPC282593
Remote Similarity	0.625	NPC57089
Remote Similarity	0.625	NPC505908
Remote Similarity	0.625	NPC546200
Remote Similarity	0.6207	NPC249312
Remote Similarity	0.6207	NPC566459
Remote Similarity	0.614	NPC162534
Remote Similarity	0.614	NPC189406
Remote Similarity	0.614	NPC35734
Remote Similarity	0.614	NPC159577
Remote Similarity	0.614	NPC321246
Remote Similarity	0.614	NPC62928
Remote Similarity	0.614	NPC115023
Remote Similarity	0.614	NPC57059
Remote Similarity	0.614	NPC602429
Remote Similarity	0.614	NPC526332
Remote Similarity	0.614	NPC572740
Remote Similarity	0.6102	NPC573598
Remote Similarity	0.6034	NPC149203
Remote Similarity	0.6034	NPC172864
Remote Similarity	0.6034	NPC304212
Remote Similarity	0.6034	NPC504908
Remote Similarity	0.5968	NPC580203
Remote Similarity	0.5932	NPC155481
Remote Similarity	0.5932	NPC122470
Remote Similarity	0.5902	NPC181197
Remote Similarity	0.5902	NPC234158
Remote Similarity	0.5902	NPC571213
Remote Similarity	0.5833	NPC573154
Remote Similarity	0.5781	NPC541305
Remote Similarity	0.5738	NPC219852
Remote Similarity	0.5738	NPC499755
Remote Similarity	0.5738	NPC551432
Remote Similarity	0.5714	NPC506459
Remote Similarity	0.5714	NPC509319
Remote Similarity	0.5714	NPC510711
Remote Similarity	0.5714	NPC564272
Remote Similarity	0.5667	NPC323765
Remote Similarity	0.5667	NPC530660
Remote Similarity	0.5645	NPC211433
Remote Similarity	0.5645	NPC204237
Remote Similarity	0.5645	NPC204792
Remote Similarity	0.5645	NPC516706
Remote Similarity	0.5645	NPC558860
Remote Similarity	0.5606	NPC128074
Remote Similarity	0.5593	NPC522433
Remote Similarity	0.5574	NPC183865
Remote Similarity	0.5556	NPC311915
Remote Similarity	0.5556	NPC509426
Remote Similarity	0.5556	NPC587557
Remote Similarity	0.5536	NPC139397
Remote Similarity	0.5536	NPC13033
Remote Similarity	0.5536	NPC329007
Remote Similarity	0.5536	NPC509711
Remote Similarity	0.5536	NPC605268
Remote Similarity	0.5517	NPC577869
Remote Similarity	0.55	NPC328539
Remote Similarity	0.5469	NPC320514
Remote Similarity	0.5441	NPC500844
Remote Similarity	0.5424	NPC227064
Remote Similarity	0.5424	NPC329043
Remote Similarity	0.5424	NPC58841
Remote Similarity	0.5424	NPC161423
Remote Similarity	0.5424	NPC590976
Remote Similarity	0.5424	NPC612051
Remote Similarity	0.5345	NPC2634
Remote Similarity	0.5345	NPC265782
Remote Similarity	0.5345	NPC251929
Remote Similarity	0.5345	NPC602275
Remote Similarity	0.5345	NPC602360
Remote Similarity	0.5303	NPC517198
Remote Similarity	0.5246	NPC244335
Remote Similarity	0.5246	NPC190052
Remote Similarity	0.5246	NPC134185
Remote Similarity	0.5246	NPC500603
Remote Similarity	0.5238	NPC185936
Remote Similarity	0.5238	NPC168027
Remote Similarity	0.5238	NPC611230
Remote Similarity	0.5217	NPC538960
Remote Similarity	0.5217	NPC553993
Remote Similarity	0.5217	NPC596398
Remote Similarity	0.5167	NPC318475
Remote Similarity	0.5082	NPC144258
Remote Similarity	0.5082	NPC327115
Remote Similarity	0.5082	NPC504456
Remote Similarity	0.5082	NPC602593
Remote Similarity	0.5082	NPC611417
Remote Similarity	0.5079	NPC176961
Remote Similarity	0.5079	NPC325154
Remote Similarity	0.5079	NPC209240
Remote Similarity	0.5079	NPC552076
Remote Similarity	0.5079	NPC594918
Remote Similarity	0.5077	NPC572999
Remote Similarity	0.5072	NPC187159

Drug Structure

NPD5737 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 1.9297 2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6859 -0.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8429 0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8435 1.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 3.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 24 2 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 16 25 2 0 0 0 0 17 5 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 6 0 0 0 19 22 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 6 0 0 0 21 26 2 0 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.23
ALogP	0.6243
MLogP	3.55
XLogP	4.529
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0